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Ligand · B39

B39 · [(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate

B39, [(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate (C21 H25 N5 O4 S, 443.5 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry).…

Component
B39
Formula
C21 H25 N5 O4 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

B39 in 2 structures; the first of them:

  • 5L6I · Uba1 in complex with Ub-MLN4924 covalent adduct · B39 B101 · binds GLY441, GLY443, ALA444, ASP470, ASN471, ASP472, ARG481, GLN482 and 12 more
  • 5L6I · UBA1 in complex with ub-MLN4924 covalent adduct · B39 B101 · binds GLY441, GLY443, ALA444, ASP470, ASN471, ASP472, ARG481, GLN482 and 12 more

Residues it binds most

ASP 4, ALA 4, GLY 4, ASN 4, LYS 4, ARG 4, GLN 4, LEU 4, TYR 4, VAL 4 (residue and the binding sites it lines).

Found with

  • CL · Chloride ion
  • SO4 · Sulfate ion
  • GOL · Glycerol

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